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CHEMDIV-ZINC06936471

 MMsINC code: MMs01064815
Type: Neutral
Formula: C22H34N6O
SMILES:   O=C(N(CCC)CCC)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C22H34N6O/c1-3-11-26(12-4-2)22(29)17-9-8-13-27(15-17)20-19-21(24-16-23-20)28-14-7-5-6-10-18(28)25-19/h16-17H,3-15H2,1-2H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.555 g/mol  logS: -3.65902  SlogP: 3.68407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531035  Sterimol/B1: 3.5278  Sterimol/B2: 3.66079  Sterimol/B3: 4.47006
  Sterimol/B4: 7.4164  Sterimol/L: 19.888 
 
 Surface and Volume Properties
  Accessible surface: 700.581  Positive charged surface: 560.917  Negative charged surface: 139.664  Volume: 405
  Hydrophobic surface: 557.777  Hydrophilic surface: 142.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.